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PUBCHEM-ZINC01651450

 MMsINC code: MMs02817796
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(C)c1cc-2c(CCc3c-2n(c2c3cc(OC)cc2)CCCN(C)C)cc1
InChI:   InChI=1/C23H28N2O2/c1-24(2)12-5-13-25-22-11-9-18(27-4)15-21(22)19-10-7-16-6-8-17(26-3)14-20(16)23(19)25/h6,8-9,11,14-15H,5,7,10,12-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -4.69674  SlogP: 4.64214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517541  Sterimol/B1: 2.11437  Sterimol/B2: 3.37679  Sterimol/B3: 3.50525
  Sterimol/B4: 11.3576  Sterimol/L: 17.6168 
 
 Surface and Volume Properties
  Accessible surface: 648.118  Positive charged surface: 522.504  Negative charged surface: 120.362  Volume: 375.375
  Hydrophobic surface: 622.964  Hydrophilic surface: 25.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02817797
PUBCHEM-ZINC01651450